2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine

C12H25NS — CID 102641102

IUPAC2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine
SMILESC=CC(C)(CCSCC)CNC(C)C
InChIInChI=1S/C12H25NS/c1-6-12(5,8-9-14-7-2)10-13-11(3)4/h6,11,13H,1,7-10H2,2-5H3
InChIKeyAOVXHZVHEBIBHT-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.32
Rot. Bonds8

About 2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine

2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine (PubChem CID 102641102) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine.

Molecular Properties

Compound Name2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine
PubChem CID102641102
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine
SMILESC=CC(C)(CCSCC)CNC(C)C
InChIInChI=1S/C12H25NS/c1-6-12(5,8-9-14-7-2)10-13-11(3)4/h6,11,13H,1,7-10H2,2-5H3
InChIKeyAOVXHZVHEBIBHT-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Thiazolidine, 2-(1,1-dimethylallyl)-2-methyl-
CID 3058777
N-ethyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640695
2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640861
2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102641024
N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine
CID 102641186
N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102641355
2-methyl-N-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102641524
N-[(2-methyl-3H-thiophen-2-yl)methyl]propan-2-amine
CID 57284310
4-buta-1,3-dien-2-ylsulfanyl-3,3-dimethyl-N-(2-methylbut-3-en-2-yl)butan-1-amine
CID 156282529
2-(3-Methylpent-1-en-3-yl)-1,3-thiazolidine
CID 14510630
2-(3,4-Dimethylpent-1-en-3-yl)-1,3-thiazolidine
CID 14510633
2-(3,4-Dimethylpent-1-en-3-yl)-4,4-dimethyl-1,3-thiazolidine
CID 14510641

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine?
The IUPAC name of 2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine (CID 102641102) is 2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine.
What is the SMILES notation for 2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine?
The canonical SMILES for 2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine is C=CC(C)(CCSCC)CNC(C)C.
What is the InChIKey of 2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine?
The InChIKey is AOVXHZVHEBIBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-6-12(5,8-9-14-7-2)10-13-11(3)4/h6,11,13H,1,7-10H2,2-5H3.
What are the key properties of 2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine?
2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine has a molecular weight of 215.41 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine is sourced from PubChem (CID 102641102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).